Compound Detail
CHEMBL2442890
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Basic Information
| ChEMBL ID | CHEMBL2442890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOSPLESHDLLQSD-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
3.90
ALogP
7
HBA
0
HBD
78.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.03 | 5.495 | 930.0 | 2 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.03 | 5.495 | 930.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 230.0 | nM | 6.64 | Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrat... | 24028490 |
| Matrix metalloproteinase-9 | Ki | = | 930.0 | nM | 6.03 | Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)A... | 24028490 |
| Neutrophil collagenase | Ki | = | 930.0 | nM | 6.03 | Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... | - |
| Matrix metalloproteinase-14 | Ki | = | 2700.0 | nM | 5.57 | Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)... | 24028490 |
| Neutrophil collagenase | Ki | = | 11000.0 | nM | 4.96 | Inhibition of human recombinant MMP-8 catalytic domain using McaKPLGL9(Dpa)AR-NH... | 24028490 |
| Matrix metalloproteinase-9 | Ki | = | 11000.0 | nM | 4.96 | Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24028490 | 10.1021/jm401217d | MMP-2/MMP-9 | 1 |
| 24028490 | 10.1021/jm401217d | Liver | 1 |
| 24028490 | 10.1021/jm401217d | Neutrophil collagenase | 1 |
| 24028490 | 10.1021/jm401217d | Matrilysin | 1 |
| 24028490 | 10.1021/jm401217d | Stromelysin-1 | 1 |
| 24028490 | 10.1021/jm401217d | Interstitial collagenase | 1 |
| 24028490 | 10.1021/jm401217d | Matrix metalloproteinase-14 | 1 |
| 24028490 | 10.1021/jm401217d | Matrix metalloproteinase-9 | 1 |
| 24028490 | 10.1021/jm401217d | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine